QM/MM-fep

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10:15:11 AM PDT - Thu, Aug 18th 2011
Does QM/MM free energy perturbation method work for systems in vacuo (without PBC condition)? I always get an error "qmmm_esp_load global index mismatch 0". But under PBC, it is fine.
Thanks.

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12:51:59 PM PDT - Thu, Aug 18th 2011
Sorry I made a mistake of the atom sequences. Now it works.
Thanks


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